N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C20H23N5O3 — CID 78842312

IUPACN-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N5O3/c1-11-18(22-23-24(11)16-3-2-4-17(10-16)25(27)28)20(26)21-19-14-6-12-5-13(8-14)9-15(19)7-12/h2-4,10,12-15,19H,5-9H2,1H3,(H,21,26)
InChIKeyGTOCKHJHTAKXST-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.04
Rot. Bonds4

About N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 78842312) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID78842312
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC NameN-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N5O3/c1-11-18(22-23-24(11)16-3-2-4-17(10-16)25(27)28)20(26)21-19-14-6-12-5-13(8-14)9-15(19)7-12/h2-4,10,12-15,19H,5-9H2,1H3,(H,21,26)
InChIKeyGTOCKHJHTAKXST-UHFFFAOYSA-N
XLogP3.04
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119458149
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
5-methyl-1-(3-nitrophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)triazole-4-carboxamide
CID 55803031
N-(5-bromo-2-methylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55804504
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55513129
1-[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120539086
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55523547
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 78842312) is N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is GTOCKHJHTAKXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-11-18(22-23-24(11)16-3-2-4-17(10-16)25(27)28)20(26)21-19-14-6-12-5-13(8-14)9-15(19)7-12/h2-4,10,12-15,19H,5-9H2,1H3,(H,21,26).
What are the key properties of N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 78842312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).